2-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-methyl-1,3-benzoxazole

• ChemBase ID: 463968
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: c12c(n[nH]c1CCN(c1nc3c(o1)ccc(c3)C)C2)c1occc1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCc2c(C1)c(n[nH]2)c1ccco1
• InChI: InChI=1S/C18H16N4O2/c1-11-4-5-15-14(9-11)19-18(24-15)22-7-6-13-12(10-22)17(21-20-13)16-3-2-8-23-16/h2-5,8-9H,6-7,10H2,1H3,(H,20,21)
• InChIKey: PGDFECHDUYZZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-methyl-1,3-benzoxazole
• IUPAC Traditional name: 2-[3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-5-methyl-1,3-benzoxazole
• Synonyms: 3-(2-furyl)-5-(5-methyl-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.813364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4787247
• LogD (pH = 7.4): 3.4787464
• Log P: 3.4787483
• Molar Refractivity: 90.4188 cm^3
• Polarizability: 35.66684 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -4.97
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2